CONFLIST PQN        PQNBK PQN01 PQN-1 

NATOM    PQNBK      20
NATOM    PQN01      20
NATOM    PQN-1      20

IATOM    PQNBK  C11 0
IATOM    PQNBK  C12 1
IATOM    PQNBK  C13 2
IATOM    PQNBK  C14 3
IATOM    PQNBK  C15 4
IATOM    PQNBK  C16 5
IATOM    PQNBK  C17 6
IATOM    PQNBK  C18 7
IATOM    PQNBK  C19 8
IATOM    PQNBK  C20 9
IATOM    PQNBK  C21 10
IATOM    PQNBK  C22 11
IATOM    PQNBK  C23 12
IATOM    PQNBK  C24 13
IATOM    PQNBK  C25 14
IATOM    PQNBK  C26 15
IATOM    PQNBK  C27 16
IATOM    PQNBK  C28 17
IATOM    PQNBK  C29 18
IATOM    PQNBK  C30 19
IATOM    PQN01  C1  0
IATOM    PQN01  C2  1
IATOM    PQN01  C2M 2
IATOM    PQN01  C3  3
IATOM    PQN01  C4  4
IATOM    PQN01  C5  5
IATOM    PQN01  C6  6
IATOM    PQN01  C7  7
IATOM    PQN01  C8  8
IATOM    PQN01  C9  9
IATOM    PQN01  C10 10
IATOM    PQN01 1H2M 11
IATOM    PQN01 2H2M 12
IATOM    PQN01 3H2M 13
IATOM    PQN01  H6  14
IATOM    PQN01  H7  15
IATOM    PQN01  H8  16
IATOM    PQN01  H9  17
IATOM    PQN01  O1  18
IATOM    PQN01  O4  19
IATOM    PQN-1  C1  0
IATOM    PQN-1  C2  1
IATOM    PQN-1  C2M 2
IATOM    PQN-1  C3  3
IATOM    PQN-1  C4  4
IATOM    PQN-1  C5  5
IATOM    PQN-1  C6  6
IATOM    PQN-1  C7  7
IATOM    PQN-1  C8  8
IATOM    PQN-1  C9  9
IATOM    PQN-1  C10 10
IATOM    PQN-1 1H2M 11
IATOM    PQN-1 2H2M 12
IATOM    PQN-1 3H2M 13
IATOM    PQN-1  H6  14
IATOM    PQN-1  H7  15
IATOM    PQN-1  H8  16
IATOM    PQN-1  H9  17
IATOM    PQN-1  O1  18
IATOM    PQN-1  O4  19

ATOMNAME PQNBK    0  C11
ATOMNAME PQNBK    1  C12
ATOMNAME PQNBK    2  C13
ATOMNAME PQNBK    3  C14
ATOMNAME PQNBK    4  C15
ATOMNAME PQNBK    5  C16
ATOMNAME PQNBK    6  C17
ATOMNAME PQNBK    7  C18
ATOMNAME PQNBK    8  C19
ATOMNAME PQNBK    9  C20
ATOMNAME PQNBK   10  C21
ATOMNAME PQNBK   11  C22
ATOMNAME PQNBK   12  C23
ATOMNAME PQNBK   13  C24
ATOMNAME PQNBK   14  C25
ATOMNAME PQNBK   15  C26
ATOMNAME PQNBK   16  C27
ATOMNAME PQNBK   17  C28
ATOMNAME PQNBK   18  C29
ATOMNAME PQNBK   19  C30
ATOMNAME PQN01    0  C1 
ATOMNAME PQN01    1  C2
ATOMNAME PQN01    2  C2M
ATOMNAME PQN01    3  C3 
ATOMNAME PQN01    4  C4 
ATOMNAME PQN01    5  C5 
ATOMNAME PQN01    6  C6 
ATOMNAME PQN01    7  C7 
ATOMNAME PQN01    8  C8 
ATOMNAME PQN01    9  C9 
ATOMNAME PQN01   10  C10
ATOMNAME PQN01   11 1H2M
ATOMNAME PQN01   12 2H2M
ATOMNAME PQN01   13 3H2M
ATOMNAME PQN01   14  H6 
ATOMNAME PQN01   15  H7 
ATOMNAME PQN01   16  H8 
ATOMNAME PQN01   17  H9
ATOMNAME PQN01   18  O1 
ATOMNAME PQN01   19  O4
ATOMNAME PQN-1    0  C1 
ATOMNAME PQN-1    1  C2
ATOMNAME PQN-1    2  C2M
ATOMNAME PQN-1    3  C3 
ATOMNAME PQN-1    4  C4 
ATOMNAME PQN-1    5  C5 
ATOMNAME PQN-1    6  C6 
ATOMNAME PQN-1    7  C7 
ATOMNAME PQN-1    8  C8 
ATOMNAME PQN-1    9  C9 
ATOMNAME PQN-1   10  C10
ATOMNAME PQN-1   11 1H2M
ATOMNAME PQN-1   12 2H2M
ATOMNAME PQN-1   13 3H2M
ATOMNAME PQN-1   14  H6 
ATOMNAME PQN-1   15  H7 
ATOMNAME PQN-1   16  H8 
ATOMNAME PQN-1   17  H9
ATOMNAME PQN-1   18  O1 
ATOMNAME PQN-1   19  O4 

#27 PQN conformer setting
#Zhenyu Zhu 08/18/04
#1.Basic Conformer Information: name, pka, em, rxn.
#23456789A123456789B123456789C
#corrected rxn to kcal/mol 1/10/04 mg
PROTON   PQN01      0
PROTON   PQN-1      0


PKA      PQN01      0.0
PKA      PQN-1      0.0


ELECTRON PQN01      0
ELECTRON PQN-1      1


EM       PQN01      0.0
EM       PQN-1      -145


RXN      PQN01      -3.56      
RXN      PQN-1      -18.10     
    

#2.Structure Connectivity
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  PQNBK  C11 ion
CONNECT  PQNBK  C12 ion 
CONNECT  PQNBK  C13 ion
CONNECT  PQNBK  C14 ion 
CONNECT  PQNBK  C15 ion      
CONNECT  PQNBK  C16 ion 
CONNECT  PQNBK  C17 ion 
CONNECT  PQNBK  C18 ion      
CONNECT  PQNBK  C19 ion 
CONNECT  PQNBK  C20 ion           
CONNECT  PQNBK  C21 ion 
CONNECT  PQNBK  C22 ion      
CONNECT  PQNBK  C23 ion      
CONNECT  PQNBK  C24 ion
CONNECT  PQNBK  C25 ion
CONNECT  PQNBK  C26 ion     
CONNECT  PQNBK  C27 ion     
CONNECT  PQNBK  C28 ion    
CONNECT  PQNBK  C29 ion
CONNECT  PQNBK  C30 ion    
 

#PQN01----neutral quinone //proton #:0; electron #:0
CONNECT  PQN01  C1  sp2       0     C2  0     C10 0     O1 
CONNECT  PQN01  C2  sp2       0     C1  0     C3  0     C2M  
CONNECT  PQN01  C2M sp3       0     C2  0    1H2M 0    2H2M 0    3H2M
CONNECT  PQN01  C3  sp2       0     C2  0     C4  0     C11  
CONNECT  PQN01  C4  sp2       0     C3  0     C5  0     O4  
CONNECT  PQN01  C5  sp2       0     C4  0     C6  0     C10  
CONNECT  PQN01  C6  sp2       0     C5  0     C7  0     H6
CONNECT  PQN01  C7  sp2       0     C6  0     C8  0     H7   
CONNECT  PQN01  C8  sp2       0     C7  0     C9  0     H8  
CONNECT  PQN01  C9  sp2       0     C8  0     C10 0     H9 
CONNECT  PQN01  C10 sp2       0     C9  0     C1  0     C5        
CONNECT  PQN01 1H2M s         0     C2M           
CONNECT  PQN01 2H2M s         0     C2M           
CONNECT  PQN01 3H2M s         0     C2M           
CONNECT  PQN01  H6  s         0     C6  
CONNECT  PQN01  H7  s         0     C7  
CONNECT  PQN01  H8  s         0     C8  
CONNECT  PQN01  H9  s         0     C9 
CONNECT  PQN01  O1  sp2       0     C1
CONNECT  PQN01  O4  sp2       0     C4


#PQN-1----semiquone quinone //proton #:0; electron #:-1
CONNECT  PQN-1  C1  sp2       0     C2  0     C10 0     O1 
CONNECT  PQN-1  C2  sp2       0     C1  0     C3  0     C2M  
CONNECT  PQN-1  C2M sp3       0     C2  0    1H2M 0    2H2M 0    3H2M
CONNECT  PQN-1  C3  sp2       0     C2  0     C4  0     C11  
CONNECT  PQN-1  C4  sp2       0     C3  0     C5  0     O4  
CONNECT  PQN-1  C5  sp2       0     C4  0     C6  0     C10  
CONNECT  PQN-1  C6  sp2       0     C5  0     C7  0     H6
CONNECT  PQN-1  C7  sp2       0     C6  0     C8  0     H7   
CONNECT  PQN-1  C8  sp2       0     C7  0     C9  0     H8  
CONNECT  PQN-1  C9  sp2       0     C8  0     C10 0     H9 
CONNECT  PQN-1  C10 sp2       0     C9  0     C1  0     C5        
CONNECT  PQN-1 1H2M s         0     C2M           
CONNECT  PQN-1 2H2M s         0     C2M           
CONNECT  PQN-1 3H2M s         0     C2M           
CONNECT  PQN-1  H6  s         0     C6  
CONNECT  PQN-1  H7  s         0     C7  
CONNECT  PQN-1  H8  s         0     C8  
CONNECT  PQN-1  H9  s         0     C9 
CONNECT  PQN-1  O1  sp2       0     C1
CONNECT  PQN-1  O4  sp2       0     C4


#3.Atom Parameters: Partial Charges and Radii
#23456789A123456789B123456789C
RADIUS   PQN    C1  1.80
RADIUS   PQN    C2  1.80
RADIUS   PQN    C2M 1.80
RADIUS   PQN    C3  1.80
RADIUS   PQN    C4  1.80
RADIUS   PQN    C5  1.80
RADIUS   PQN    C6  1.80
RADIUS   PQN    C7  1.80
RADIUS   PQN    C8  1.80
RADIUS   PQN    C9  1.80
RADIUS   PQN    C10 1.80
RADIUS   PQN    C11 1.80
RADIUS   PQN    C12 1.80
RADIUS   PQN    C13 1.80
RADIUS   PQN    C14 1.80
RADIUS   PQN    C15 1.80
RADIUS   PQN    C16 1.80
RADIUS   PQN    C17 1.80
RADIUS   PQN    C18 1.80
RADIUS   PQN    C19 1.80
RADIUS   PQN    C20 1.80
RADIUS   PQN    C21 1.80
RADIUS   PQN    C22 1.80
RADIUS   PQN    C23 1.80
RADIUS   PQN    C24 1.80
RADIUS   PQN    C25 1.80
RADIUS   PQN    C26 1.80
RADIUS   PQN    C27 1.80
RADIUS   PQN    C28 1.80
RADIUS   PQN    C29 1.80
RADIUS   PQN    C30 1.80
RADIUS   PQN   1H2M 1.20
RADIUS   PQN   2H2M 1.20
RADIUS   PQN   3H2M 1.20
RADIUS   PQN    H6  1.20 
RADIUS   PQN    H7  1.20
RADIUS   PQN    H8  1.20  
RADIUS   PQN    H9  1.20
RADIUS   PQN    O1  1.60
RADIUS   PQN    O4  1.60



#23456789A123456789B123456789C
#BAK
CHARGE   PQNBK  C11  0.00
CHARGE   PQNBK  C12  0.00
CHARGE   PQNBK  C13  0.00
CHARGE   PQNBK  C14  0.00
CHARGE   PQNBK  C15  0.00
CHARGE   PQNBK  C16  0.00
CHARGE   PQNBK  C17  0.00
CHARGE   PQNBK  C18  0.00
CHARGE   PQNBK  C19  0.00
CHARGE   PQNBK  C20  0.00
CHARGE   PQNBK  C21  0.00
CHARGE   PQNBK  C22  0.00
CHARGE   PQNBK  C23  0.00
CHARGE   PQNBK  C24  0.00
CHARGE   PQNBK  C25  0.00
CHARGE   PQNBK  C26  0.00
CHARGE   PQNBK  C27  0.00
CHARGE   PQNBK  C28  0.00
CHARGE   PQNBK  C29  0.00
CHARGE   PQNBK  C30  0.00

CHARGE   PQN01  C1   0.00
CHARGE   PQN01  C2   0.00
CHARGE   PQN01  C2M  0.00
CHARGE   PQN01  C3   0.00
CHARGE   PQN01  C4   0.00
CHARGE   PQN01  C5   0.00
CHARGE   PQN01  C6   0.00
CHARGE   PQN01  C7   0.00
CHARGE   PQN01  C8   0.00
CHARGE   PQN01  C9   0.00
CHARGE   PQN01  C10  0.00
CHARGE   PQN01 1H2M  0.00
CHARGE   PQN01 2H2M  0.00
CHARGE   PQN01 3H2M  0.00
CHARGE   PQN01  H6   0.00
CHARGE   PQN01  H7   0.00
CHARGE   PQN01  H8   0.00
CHARGE   PQN01  H9   0.00
CHARGE   PQN01  O1   0.00
CHARGE   PQN01  O4   0.00


CHARGE   PQN-1  C1   0.00
CHARGE   PQN-1  C2   -0.10
CHARGE   PQN-1  C2M  0.00
CHARGE   PQN-1  C3   -0.10
CHARGE   PQN-1  C4   0.00
CHARGE   PQN-1  C5   0.00
CHARGE   PQN-1  C6   -0.10
CHARGE   PQN-1  C7   -0.10
CHARGE   PQN-1  C8   -0.10
CHARGE   PQN-1  C9   -0.10
CHARGE   PQN-1  C10  0.00
CHARGE   PQN-1 1H2M  0.00
CHARGE   PQN-1 2H2M  0.00
CHARGE   PQN-1 3H2M  0.00
CHARGE   PQN-1  H6   0.00
CHARGE   PQN-1  H7   0.00
CHARGE   PQN-1  H8   0.00
CHARGE   PQN-1  H9   0.00
CHARGE   PQN-1  O1   -0.20
CHARGE   PQN-1  O4   -0.20
